Natural Product: NPC321646

Natural Product ID:  NPC321646
Common Name:   2,6-Dimethylheptan-4-One
IUPAC Name:   2,6-dimethylheptan-4-one
Synonyms:  
Molecular Formula:   C9H18O
Standard InCHIKey:  PTTPXKJBFFKCEK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
Canonical SMILES:  CC(CC(=O)CC(C)C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine Metabolomics,2012,8:323-334

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 110.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 55037.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 784.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34726.1 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 61652.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1098.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 62286.5 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC321646 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8276 Intermediate Similarity NPC100997
0.8214 Intermediate Similarity NPC307594
0.8 Intermediate Similarity NPC223315
0.7857 Intermediate Similarity NPC91093
0.7586 Intermediate Similarity NPC227197
0.7568 Intermediate Similarity NPC135077
0.7568 Intermediate Similarity NPC59570
0.7568 Intermediate Similarity NPC45270
0.7568 Intermediate Similarity NPC215118
0.7419 Intermediate Similarity NPC295442
0.7297 Intermediate Similarity NPC141634
0.7222 Intermediate Similarity NPC69245
0.7188 Intermediate Similarity NPC29561
0.7188 Intermediate Similarity NPC4962
0.7188 Intermediate Similarity NPC221192
0.7188 Intermediate Similarity NPC222997
0.7188 Intermediate Similarity NPC153439
0.7188 Intermediate Similarity NPC79887
0.7188 Intermediate Similarity NPC42403
0.7188 Intermediate Similarity NPC196434
0.7179 Intermediate Similarity NPC18397
0.7143 Intermediate Similarity NPC83723
0.7143 Intermediate Similarity NPC32603
0.7143 Intermediate Similarity NPC218357
0.7 Intermediate Similarity NPC66624
0.697 Remote Similarity NPC168982
0.6897 Remote Similarity NPC33928
0.6875 Remote Similarity NPC38859
0.6875 Remote Similarity NPC198118
0.6857 Remote Similarity NPC248190
0.6786 Remote Similarity NPC141986
0.6774 Remote Similarity NPC79591
0.6765 Remote Similarity NPC76608
0.6765 Remote Similarity NPC16578
0.6765 Remote Similarity NPC225318
0.6765 Remote Similarity NPC268596
0.6765 Remote Similarity NPC149101
0.6667 Remote Similarity NPC121215
0.6667 Remote Similarity NPC30338
0.6585 Remote Similarity NPC171783
0.6552 Remote Similarity NPC222945
0.6512 Remote Similarity NPC40249
0.6512 Remote Similarity NPC131981
0.6512 Remote Similarity NPC285814
0.6512 Remote Similarity NPC83187
0.6512 Remote Similarity NPC98246
0.6512 Remote Similarity NPC173996
0.6429 Remote Similarity NPC147212
0.641 Remote Similarity NPC3531
0.6364 Remote Similarity NPC294440
0.6364 Remote Similarity NPC287782
0.6333 Remote Similarity NPC185768
0.6286 Remote Similarity NPC228727
0.6222 Remote Similarity NPC293343
0.6222 Remote Similarity NPC247786
0.6222 Remote Similarity NPC258672
0.6176 Remote Similarity NPC158107
0.6136 Remote Similarity NPC236355
0.6136 Remote Similarity NPC14917
0.6136 Remote Similarity NPC4079
0.6136 Remote Similarity NPC8610
0.6136 Remote Similarity NPC262558
0.6111 Remote Similarity NPC94196
0.6098 Remote Similarity NPC325452
0.6098 Remote Similarity NPC248763
0.6071 Remote Similarity NPC211453
0.6053 Remote Similarity NPC301919
0.6053 Remote Similarity NPC328441
0.6047 Remote Similarity NPC55023
0.6 Remote Similarity NPC13105
0.6 Remote Similarity NPC20017
0.5957 Remote Similarity NPC274182
0.5957 Remote Similarity NPC236623
0.5957 Remote Similarity NPC27438
0.5938 Remote Similarity NPC304927
0.5938 Remote Similarity NPC289974
0.5938 Remote Similarity NPC129976
0.5938 Remote Similarity NPC172053
0.5909 Remote Similarity NPC314679
0.5897 Remote Similarity NPC14608
0.587 Remote Similarity NPC133178
0.5833 Remote Similarity NPC261991
0.5833 Remote Similarity NPC254713
0.5833 Remote Similarity NPC179831
0.5833 Remote Similarity NPC49151
0.5833 Remote Similarity NPC262505
0.5806 Remote Similarity NPC254524
0.5778 Remote Similarity NPC21844
0.5778 Remote Similarity NPC249754
0.575 Remote Similarity NPC38930
0.575 Remote Similarity NPC316546
0.5745 Remote Similarity NPC228776
0.5745 Remote Similarity NPC32351
0.5745 Remote Similarity NPC116906
0.5714 Remote Similarity NPC45283
0.5714 Remote Similarity NPC474141
0.5714 Remote Similarity NPC268564
0.5676 Remote Similarity NPC168714
0.5676 Remote Similarity NPC35371
0.5676 Remote Similarity NPC41007
0.5676 Remote Similarity NPC178643
0.5652 Remote Similarity NPC324793
0.5652 Remote Similarity NPC91962
0.5652 Remote Similarity NPC477878
0.5625 Remote Similarity NPC314084
0.5625 Remote Similarity NPC14312
0.5625 Remote Similarity NPC27501
0.56 Remote Similarity NPC288296
0.56 Remote Similarity NPC202850
0.56 Remote Similarity NPC319589
0.56 Remote Similarity NPC63396
0.56 Remote Similarity NPC53245

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC321646 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6667 Remote Similarity NPD9447 Approved
0.6512 Remote Similarity NPD345 Approved
0.6512 Remote Similarity NPD343 Approved
0.6512 Remote Similarity NPD344 Approved
0.641 Remote Similarity NPD77 Approved
0.641 Remote Similarity NPD9450 Approved
0.6316 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5952 Remote Similarity NPD387 Clinical (unspecified phase)
0.5909 Remote Similarity NPD634 Phase 3
0.56 Remote Similarity NPD615 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7958
ChEMBL   CHEMBL3182186
ZINC  

Physicochemical Properties

Molecular Weight:  142.14
ALogP:  0.9516
MLogP:  2.34
XLogP:  2.845
# Rotatable Bonds:  8
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  10

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs